2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide

C23H28N6O6 — CID 154973837

IUPAC2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide
SMILESCOc1c(OC[C@@H](O)CN2CCOCC2)ccc2c(=O)n(C)c(NC(=O)c3cnc(N)nc3)cc12
InChIInChI=1S/C23H28N6O6/c1-28-19(27-21(31)14-10-25-23(24)26-11-14)9-17-16(22(28)32)3-4-18(20(17)33-2)35-13-15(30)12-29-5-7-34-8-6-29/h3-4,9-11,15,30H,5-8,12-13H2,1-2H3,(H,27,31)(H2,24,25,26)/t15-/m0/s1
InChIKeyVWWFPLWMRCQDFU-HNNXBMFYSA-N
MW484.51 g/mol
LogP0.24
Rot. Bonds8

About 2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide

2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide (PubChem CID 154973837) has the molecular formula C23H28N6O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide
PubChem CID154973837
Molecular FormulaC23H28N6O6
Molecular Weight484.51 g/mol
Exact Mass484.21
IUPAC Name2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide
SMILESCOc1c(OC[C@@H](O)CN2CCOCC2)ccc2c(=O)n(C)c(NC(=O)c3cnc(N)nc3)cc12
InChIInChI=1S/C23H28N6O6/c1-28-19(27-21(31)14-10-25-23(24)26-11-14)9-17-16(22(28)32)3-4-18(20(17)33-2)35-13-15(30)12-29-5-7-34-8-6-29/h3-4,9-11,15,30H,5-8,12-13H2,1-2H3,(H,27,31)(H2,24,25,26)/t15-/m0/s1
InChIKeyVWWFPLWMRCQDFU-HNNXBMFYSA-N
XLogP0.24
TPSA154.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

2-amino-N-[5-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide
CID 154973696
N-[4-amino-6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide
CID 162346629
2-amino-N-[[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-3-methoxy-2-(methylideneamino)benzoyl]-methylamino]methyl]pyrimidine-5-carboxamide
CID 166812166
2-amino-N-[8-methoxy-3-methyl-7-(3-morpholin-4-ylpropyl)-2,4-dioxoquinazolin-1-yl]pyrimidine-5-carboxamide
CID 154963220
2-amino-N-[8-methoxy-3-methyl-7-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
CID 162701360
2-amino-N-[8-methoxy-3-methyl-7-[2-[(2R)-4-methylmorpholin-2-yl]ethoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
CID 162701405
1-[4-(ethylaminomethyl)-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45240559
2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
CID 154963229
1-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45224693
methyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]benzoate
CID 754353
(2R)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97269962
(2R)-1-[2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 26405119

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide (CID 154973837) is 2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide is COc1c(OC[C@@H](O)CN2CCOCC2)ccc2c(=O)n(C)c(NC(=O)c3cnc(N)nc3)cc12.
What is the InChIKey of 2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is VWWFPLWMRCQDFU-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28N6O6/c1-28-19(27-21(31)14-10-25-23(24)26-11-14)9-17-16(22(28)32)3-4-18(20(17)33-2)35-13-15(30)12-29-5-7-34-8-6-29/h3-4,9-11,15,30H,5-8,12-13H2,1-2H3,(H,27,31)(H2,24,25,26)/t15-/m0/s1.
What are the key properties of 2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide?
2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 484.51 g/mol, XLogP of 0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 154973837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).